ethyl 2-bromopyridine-4-carboxylate

• ChemBase ID: 13758
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: C(=O)(c1ccnc(c1)Br)OCC
• Canonical SMILES: CCOC(=O)c1ccnc(c1)Br
• InChI: InChI=1S/C8H8BrNO2/c1-2-12-8(11)6-3-4-10-7(9)5-6/h3-5H,2H2,1H3
• InChIKey: SBNQZJXLQLUESH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-bromopyridine-4-carboxylate
• IUPAC Traditional name: ethyl 2-bromopyridine-4-carboxylate
• Synonyms: Ethyl 2-bromoisonicotinate

Database IDs

• CAS Number: 89978-52-9
• MDL Number: MFCD06205252
• PubChem SID: 160977065
• PubChem CID: 3847769

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.090132
• LogD (pH = 7.4): 2.090133
• Log P: 2.090133
• Molar Refractivity: 49.14 cm^3
• Polarizability: 18.67734 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%